Crystallography Open Database

Information card for entry 7134972

Preview

Coordinates	7134972.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C98.53 H111.06 N2 O11.84
Calculated formula	C87 H88 N2 O8
Title of publication	Guest-Triggered Crystallization of π-Conjugated Pillar[5]arene: From Amorphous Aggregate to Ordered Architecture via Solid-State Host-Guest Synergy
Authors of publication	Chen, Jin-Fa; Gao, Qing-Xiu; Wang, Yuxuan; Shi, Bingbing; Yao, Hong; Wei, Tai-Bao; Lin, Qi
Journal of publication	Chemical Communications
Year of publication	2025
a	16.74959 ± 0.00013 Å
b	24.61558 ± 0.00016 Å
c	24.87337 ± 0.00016 Å
α	64.6808 ± 0.0007°
β	70.8779 ± 0.0007°
γ	74.2696 ± 0.0006°
Cell volume	8655 ± 0.12 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0522
Residual factor for significantly intense reflections	0.0462
Weighted residual factors for significantly intense reflections	0.1258
Weighted residual factors for all reflections included in the refinement	0.1298
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
302074 (current)	2025-09-10	cif/ Adding structures of 7134972, 7134973, 7134974 via cif-deposit CGI script.	7134972.cif